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Comparison of the properties of xenon, methane, and carbon dioxide hydrates from equilibrium and nonequilibrium molecular dynamics simulations

Jiang, H and Jordan, KD (2010) Comparison of the properties of xenon, methane, and carbon dioxide hydrates from equilibrium and nonequilibrium molecular dynamics simulations. Journal of Physical Chemistry C, 114 (12). 5555 - 5564. ISSN 1932-7447

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Abstract

Molecular dynamics simulations are used to characterize the hydrates of Xe, methane, and CO , allowing for a systematic comparison of the structural and dynamical properties for these three hydrates. Although the host-guest interaction energy for the T = 0 K structures is most attractive in the case of Xe, other structural and dynamical properties from the simulations indicate that, in fact, host-guest coupling is most important for the CO hydrate. Specifically, the host lattice of CO hydrate expands more with increasing temperature than do the lattices of the xenon and methane hydrates, and the translational and rotational dynamics of the water molecules are predicted to be most perturbed in the CO hydrate. The simulations predict that the CO and xenon hydrates have lower speed of sound values and lower themal conductivities than methane hydrate or the empty lattice. © 2010 American Chemical Society. 2 2 2 2 2


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Jiang, H
Jordan, KDjordan@pitt.eduJORDAN
Date: 1 April 2010
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry C
Volume: 114
Number: 12
Page Range: 5555 - 5564
DOI or Unique Handle: 10.1021/jp9063406
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1932-7447
Date Deposited: 02 May 2013 20:39
Last Modified: 30 Mar 2021 12:55
URI: http://d-scholarship.pitt.edu/id/eprint/18421

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